CID 5481430

Nh2-spyssdttpa-oh

Structural Information

Molecular Formula
C43H64N10O19
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)N)O
InChI
InChI=1S/C43H64N10O19/c1-19(43(71)72)45-38(66)29-6-5-13-53(29)42(70)33(21(3)58)51-40(68)32(20(2)57)50-35(63)26(15-31(60)61)46-36(64)27(17-55)49-37(65)28(18-56)48-34(62)25(14-22-8-10-23(59)11-9-22)47-39(67)30-7-4-12-52(30)41(69)24(44)16-54/h8-11,19-21,24-30,32-33,54-59H,4-7,12-18,44H2,1-3H3,(H,45,66)(H,46,64)(H,47,67)(H,48,62)(H,49,65)(H,50,63)(H,51,68)(H,60,61)(H,71,72)/t19-,20+,21+,24-,25-,26-,27-,28-,29-,30-,32-,33-/m0/s1
InChIKey
XIBDRGFXEPSYSK-GBHOILTHSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1024.4349 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.4422 307.1
[M+Na]+ 1047.4241 295.9
[M-H]- 1023.4276 313.7
[M+NH4]+ 1042.4687 305.9
[M+K]+ 1063.3981 301.2
[M+H-H2O]+ 1007.4322 279.8
[M+HCOO]- 1069.4331 305.0
[M+CH3COO]- 1083.4488 306.5
[M+Na-2H]- 1045.4096 338.7
[M]+ 1024.4344 327.2
[M]- 1024.4354 327.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.